In Silico Approaches To Macromolecular Chemistry
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In Silico Approaches To Macromolecular Chemistry
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Author : Minu Elizabeth Thomas
language : en
Publisher: Elsevier
Release Date : 2023-02-28
In Silico Approaches To Macromolecular Chemistry written by Minu Elizabeth Thomas and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-28 with Science categories.
Computational approaches offer researchers unique insights into the structure, characteristics, and properties of macromolecules. However, with applications across a broad range of areas, various methods have been developed for exploring macromolecules in in silico; therefore, it can be difficult for researchers to select the most appropriate method for their specific needs. Covering both biopolymers and synthetic polymers, In-Silico Approaches to Macromolecular Chemistry familiarizes readers with the theoretical tools and software appropriate for such studies. In addition to providing essential background knowledge on both computational tools and macromolecules, the book presents in-depth studies of in silico macromolecule chemistry, discusses and compares these with experimental studies, and highlights the future potential for such approaches. Written by specialists in their respective fields, this book helps students, researchers, and industry professionals gain a clear overview of the field, and furnishes them with the knowledge needed to understand and select the most appropriate tools for conducting and analyzing computational studies. - Highlights in silico studies of both bio and synthetic macromolecules in one book - Supports both learners and experts though a combination of detailed guidance and perspectives on the future potential for in silico approaches to macromolecules - Familiarizes readers with theoretical tools and software helping them select the best approach for their specific needs
Quantum Crystallography
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Author : Chérif Matta
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2023-09-05
Quantum Crystallography written by Chérif Matta and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-09-05 with Science categories.
Quantum crystallography (QCr) is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. Written by leading experts in the field, this book describes original quantum-mechanical approaches to obtain crystallographic data of enhanced value and explains how they correlate with real diffraction and scattering experiments. In particular, the book covers quantum N-representability, Clinton equations, kernel energy method (KEM), and quantum theory of atoms in molecules (QTAIM) methods and their applications in crystallographic studies. Readers will be interested in the Foreword written by Nobel Laureate Ada Yonath and the Epilogue by noted science philosopher Olimpia Lombardi.
Design Of Functional Polymer Nanocomposites
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Author : Rotimi Sadiku
language : en
Publisher: Woodhead Publishing
Release Date : 2025-07-01
Design Of Functional Polymer Nanocomposites written by Rotimi Sadiku and has been published by Woodhead Publishing this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-07-01 with Technology & Engineering categories.
Design of Functional Polymer Nanocomposites: Interface and Interphase Reactions, Compatibilization and Bond Behavior, and Functionalization Procedures reviews the latest developments in this fast-moving research field. The book discusses interface and interphase interactions in polymer nanocomposites, as well as compatibilization behavior and different functionalization procedures. It illustrates how each of these essential tools can be used in the design of new polymer nanocomposites for a broad range of different industrial-scale applications.In the research and development of polymer nanocomposites, the interface and interphase reactions of different constituents is extremely important. They play a vital role in introducing additional features and in the final resultant properties of the nanocomposite. In addition, final properties are also dependent upon the bond behavior and the reaction and interface created between the two constituents. - Covers interface and interphase reactions - Discusses compatibilization behavior and different functionalization procedures as essential design tools - Presents preparation strategies such as polycondensation, copolymerization, and free radical chains polymerization - Provides a diverse focus on a wide range of high-performance applications
In Silico Drug Discovery And Design
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Author : Claudio N. Cavasotto
language : en
Publisher: CRC Press
Release Date : 2015-08-06
In Silico Drug Discovery And Design written by Claudio N. Cavasotto and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-08-06 with Medical categories.
In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications provides a comprehensive, unified, and in-depth overview of the current methodological strategies in computer-aided drug discovery and design. Its main aims are to introduce the theoretical framework and algorithms, discuss the range of validity, strengths and limita
In Silico Lead Discovery
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Author : Maria A. Miteva
language : en
Publisher: Bentham Science Publishers
Release Date : 2011
In Silico Lead Discovery written by Maria A. Miteva and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011 with Science categories.
Computer-aided drug design and in silico screening have contributed to the discovery of several compounds that have either reached the market or entered clinical trials. In silico Lead Discovery is a compilation of the efforts of several experts on bioinf
In Silico Methods For Drug Design And Discovery
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Author : Simone Brogi
language : en
Publisher: Frontiers Media SA
Release Date : 2020-10-09
In Silico Methods For Drug Design And Discovery written by Simone Brogi and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-10-09 with Science categories.
This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact.
Drug Delivery
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Author : Anya Hillery
language : en
Publisher: CRC Press
Release Date : 2016-09-15
Drug Delivery written by Anya Hillery and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-09-15 with Medical categories.
This book provides a comprehensive introduction to advanced drug delivery and targeting, covering their principles, current applications, and potential future developments. This edition has been updated to reflect significant trends and cutting-edge advances that have occurred since the first edition was published. All the original chapters have been retained, but the material therein has been updated. Eight new chapters have been added that deal with entirely new technologies and approaches. Features: Offers a comprehensive introduction to the fundamental concepts and underlying scientific principles of drug delivery and targeting Presents an in-depth analysis of the opportunities and obstacles afforded by the application of nanotechnologies for drug delivery and targeting Includes a revised and expanded section on the major epithelial routes of drug delivery currently under investigation Describes the most recent, emerging, and innovative technologies of drug delivery Provides real-life examples of the clinical translation of drug delivery technologies through the use of case studies Discusses the pertinent regulatory hurdles and safety issues of drug delivery and targeting systems—crucial considerations in order to achieve licensing approval for these new technologies
Chemometrics Applications And Research
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Author : Andrew G. Mercader
language : en
Publisher: CRC Press
Release Date : 2016-03-30
Chemometrics Applications And Research written by Andrew G. Mercader and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-03-30 with Science categories.
This important new book provides innovative material, including peer-reviewed chapters and survey articles on new applied research and development, in the scientifically important field of QSAR in medicinal chemistry. QSAR is a growing field because available computing power is continuously increasing, QSAR's potential is enormous, limited only by
Drug Repurposing
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Author : Mithun Rudrapal
language : en
Publisher: BoD – Books on Demand
Release Date : 2023-06-07
Drug Repurposing written by Mithun Rudrapal and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-06-07 with Medical categories.
Drug repurposing (or drug repositioning) is defined as the process of identifying new pharmacological indications of old, existing, investigational, or FDA-approved drugs for use in the treatment of diseases other than the drugs’ original intended therapeutic use. Drug Repurposing - Advances, Scopes and Opportunities in Drug Discovery delivers up-to-date information on the identification of newer uses, molecular mechanisms, and novel targets of existing drug candidates through the application of various experimental, biophysical, and computational approaches and techniques. Chapters discuss recent advances in drug repurposing strategies that are currently being used in the discovery and development of drugs against difficult-to-treat, rare, and life-threatening diseases, including microbial infections, COVID-19, parasitic diseases, cardiovascular diseases, neurological disorders, and cancer. The book also discusses the modern experimental assays (HTS) and computational techniques including informatics and databases, molecular docking and dynamics, artificial intelligence and machine learning, virtual screening and pharmacophore modeling, proteomics and metabolomics, and network pharmacology and systems biology approaches. Some of the key features of the book are: • Presents the strategies available for the development of drugs by drug repurposing approaches through various experimental and computational techniques for the treatment of difficult-to-treat, rare, and deadly diseases • Summarizes the latest advances in the application of drug repurposing strategies, techniques, and approaches in the discovery and development of drugs • Depicts drug development approaches from existing drug candidates and/or lead molecules through modern experimental assays, biophysical tools, and computational techniques Written by a global team of experts, this book is useful for drug discovery scientists, drug developers, medicinal chemists, phytochemists, pharmacologists, clinicians, biochemists, biomedical scientists, healthcare professionals, researchers, teaching faculty, and students.
Quantum Mechanical Molecular Mechanical Approaches For The Investigation Of Chemical Systems Recent Developments And Advanced Applications
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Author : Thomas S. Hofer
language : en
Publisher: Frontiers Media SA
Release Date : 2018-11-28
Quantum Mechanical Molecular Mechanical Approaches For The Investigation Of Chemical Systems Recent Developments And Advanced Applications written by Thomas S. Hofer and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-11-28 with categories.
The QM/MM method, short for quantum mechanical/molecular mechanical, is a highly versatile approach for the study of chemical phenomena, combining the accuracy of quantum chemistry to describe the region of interest with the efficiency of molecular mechanical potentials to represent the remaining part of the system. Originally conceived in the 1970s by the influential work of the the Nobel laureates Martin Karplus, Michael Levitt and Arieh Warshel, QM/MM techniques have evolved into one of the most accurate and general approaches to investigate the properties of chemical systems via computational methods. Whereas the first applications have been focused on studies of organic and biomolecular systems, a large variety of QM/MM implementations have been developed over the last decades, extending the range of applicability to address research questions relevant for both solution and solid-state chemistry as well. Despite approaching their 50th anniversary in 2022, the formulation of improved QM/MM methods is still an active field of research, with the aim to (i) extend the applicability to address an even broader range of research questions in chemistry and related disciplines, and (ii) further push the accuracy achieved in the QM/MM description beyond that of established formulations. While being a highly successful approach on its own, the combination of the QM/MM strategy with other established theoretical techniques greatly extends the capabilities of the computational approaches. For instance the integration of a suitable QM/MM technique into the highly successful Monte-Carlo and molecular dynamics simulation protocols enables the description of the chemical systems on the basis of an ensemble that is in part constructed on a quantum-mechanical basis. This eBook presents the contributions of a recent Research Topic published in Frontiers in Chemistry, that highlight novel approaches as well as advanced applications of QM/MM method to a broad variety of targets. In total 2 review articles and 10 original research contributions from 48 authors are presented, covering 12 different countries on four continents. The range of research questions addressed by the individual contributions provide a lucid overview on the versatility of the QM/MM method, and demonstrate the general applicability and accuracy that can be achieved for different problems in chemical sciences. Together with the development of improved algorithms to enhance the capabilities of quantum chemical methods and the continuous advancement in the capacities of computational resources, it can be expected that the impact of QM/MM methods in chemical sciences will be further increased already in the near future.